4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine

C8H12N6 — CID 131181924

IUPAC4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2cn[nH]c2)n1C
InChIInChI=1S/C8H12N6/c1-6-12-13-8(14(6)2)9-3-7-4-10-11-5-7/h4-5H,3H2,1-2H3,(H,9,13)(H,10,11)
InChIKeyMCFJRJXRGZXVMJ-UHFFFAOYSA-N
MW192.23 g/mol
LogP0.46
Rot. Bonds3

About 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine

4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine (PubChem CID 131181924) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine
PubChem CID131181924
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Name4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2cn[nH]c2)n1C
InChIInChI=1S/C8H12N6/c1-6-12-13-8(14(6)2)9-3-7-4-10-11-5-7/h4-5H,3H2,1-2H3,(H,9,13)(H,10,11)
InChIKeyMCFJRJXRGZXVMJ-UHFFFAOYSA-N
XLogP0.46
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine (CID 131181924) is 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine is Cc1nnc(NCc2cn[nH]c2)n1C.
What is the InChIKey of 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine?
The InChIKey is MCFJRJXRGZXVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1-6-12-13-8(14(6)2)9-3-7-4-10-11-5-7/h4-5H,3H2,1-2H3,(H,9,13)(H,10,11).
What are the key properties of 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine?
4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine has a molecular weight of 192.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 131181924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).